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CAS 54952-43-1 (±)-Shikonin molecular structure lightbox
CAS RN: 54952-43-1

(±)-Shikonin

Product Availability

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5 package records2 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250713 100mg Out of stock Inquiry
Batchno.20251002 1g Out of stock Inquiry
Batchno.20250126 250mg In stock Shanghai Inquiry
Batchno.20260601 50mg In stock Shanghai Inquiry
Batchno.20260420 5g Out of stock Inquiry
  • Product code: SSC-162784
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥98%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 54952-43-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥98% 0 Out of Stock Shenzhen Inquiry

54952-43-1 / 5,8-dihydroxy-2-(1-hydroxy-4-methylpent-3-enyl)naphthalene-1,4-dione

Standard CAS: 54952-43-1 Multi CAS: Yes
Basic Information Physical Properties Computed Properties

Basic Information

CAS
54952-43-1
Multi CAS
Yes
Molecular Formula
C16H16O5
Molecular Weight
288.290000
Exact Mass
288.099774
InChI
InChI=1S/C16H16O5/c1-8(2)3-4-10(17)9-7-13(20)14-11(18)5-6-12(19)15(14)16(9)21/h3,5-7,10,17-19H,4H2,1-2H3
InChIKey
NEZONWMXZKDMKF-UHFFFAOYSA-N

Physical Properties

Melting Point
116 - 117 °C
Physical Description
Solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
3
Molar refractivity
76.57
TPSA
94.83

LogP / Solubility

WLOGP
2.12
MLOGP
1.88
XLogP3
3
Consensus LogP
2.33
Log S (ESOL)
-2.98
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.45
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.65
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.97

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
3

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